GENERAL INFO

Title: 000062516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1172.69286944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5678 0.3196 2.6059 2.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9213 -153.4769 -155.3025 -2.6930 9.3164 2.1971

JOB |

Energies

Energy Value Units
SCF Done: -1172.69279024 Eh
Zero-point correction 0.469970 Eh
Thermal correction to Energy 0.494756 Eh
Thermal correction to Enthalpy 0.495700 Eh
Thermal correction to Gibbs Free Energy 0.412169 Eh
Sum of electronic and zero-point Energies -1172.222820 Eh
Sum of electronic and thermal Energies -1172.198034 Eh
Sum of electronic and thermal Enthalpies -1172.197090 Eh
Sum of electronic and thermal Free Energies -1172.280621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5948 -0.6145 -2.5463 2.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9015 -153.0274 -155.9680 1.6983 -9.2887 1.7287

Report data Creative Commons License
This HTML file Creative Commons License